Related papers: Band alignment and charge transfer in complex oxid…
An electronic band with quasi-one dimensional dispersion is found at the interface between a monolayer of a charge-transfer complex (TTF-TCNQ) and a Au(111) surface. Combined local spectroscopy and numerical calculations show that the band…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
Transition metal oxides have long been an area of interest for water electrocatalysis through the oxygen evolution and oxygen reduction reactions. Iron oxides, such as LaFeO$_{3}$, are particularly promising due to the favorable energy…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors (rutile and anatase TiO2, monoclinic WO3, and tetragonal ZrO2) using a recently proposed hybrid density-functional method in which the fraction of…
Electronic coupling matrix elements are important to the theoretical description of electron transfer processes. However, they are notoriously difficult to obtain accurately from time- dependent density functional theory (TDDFT). Here, we…
It is predicted that certain atomically ordered interfaces between some ferromagnetic metals (F) and semiconductors (S) should act as ideal spin filters that transmit electrons only from the majority spin bands or only from the minority…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems…
We consider a two-dimensional strongly localized system defined in a half-space and whose transfer integral in the edge can be different than in the bulk. We predict an unbinding transition, as the edge transfer integral is varied, from a…
Band bending is a central concept in solid-state physics that arises from local variations in charge distribution especially near semiconductor interfaces and surfaces. Its precision measurement is vital in a variety of contexts from the…
Advanced interface engineering provides a way to control the ground state of correlated oxide heterostructures, which enables the shaping of future electronic and magnetic nanodevices with enhanced performance. An especially promising and…
A combined study of transport, thermodynamic, neutron diffraction, nuclear magnetic resonance measurements and first principles calculation were performed for $\beta$-V$_2$PO$_5$ single crystal. It was shown to be a semiconductor with a…
Using first principles calculations, this work investigates the suitability of diamond/c-BN heterojunctions for high frequency, high power device applications. The key quantities of band offsets and interface charge polarization are…
The scalability of spin qubit devices is conditioned by qubit-to-qubit variability. Disorder in the host materials indeed affects the wave functions of the confined carriers, which leads to variations in their charge and spin properties.…
Accurate charge densities are central to electronic-structure theory, but computing charge-state-dependent densities with density functional theory remains too expensive for large-scale screening and defect workflows. We present ChargeFlow,…
The spatial charge arrangement of a typical quasi-two-dimensional organic conductor alpha-(BEDT-TTF)2I3 is revealed by single crystal structure analysis using synchrotron radiation. The results show that the horizontal stripe type…
Semi-Empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper an…
While space-charge-limited current measurements are often used to characterize charge-transport in relatively intrinsic, low-mobility semiconductors, it is currently difficult to characterize lightly or heavily doped semiconductors with…
A simple theoretical method for deducing the effective bond-orbital model (EBOM) of III-nitride wurtzite (WZ) semiconductors is presented. In this model, the interaction parameters for zinc-blende (ZB) structures are used as an initial…